Information card for entry 1558021

Structure parameters

• Formula: C20 H44 Be8 I2 N16 O
• Calculated formula: C20 H44 Be8 I2 N16 O
• SMILES: [I-].[Be]12([NH2][Be]34[O]56[Be]7([NH2]2)[NH2][Be]2([NH2][Be]5([NH2]1)[NH2][Be]([NH2]3)([NH2][Be]6([NH2]2)[NH2][Be]([NH2]4)([NH2]7)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1.[I-]
• Title of publication: Speciation of Be2+ in acidic liquid ammonia and formation of tetra- and octanuclear beryllium amido clusters
• Authors of publication: Müller, Matthias; Karttunen, Antti J.; Buchner, Magnus R.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 5415 - 5422
• a: 20.1994 ± 0.0002 Å
• b: 21.2118 ± 0.0002 Å
• c: 23.3361 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9998.72 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 66
• Hermann-Mauguin space group symbol: C c c m
• Hall space group symbol: -C 2 2c
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No